9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide

C47H60I2N8O8 — CID 161006039

IUPAC9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCI.CI.O=C(NOC1CCCCO1)c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1.O=C(NOC1CCCCO1)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C30H32N4O5.C15H22N4O3.2CH3I/c35-29(32-39-28-11-5-6-18-37-28)21-12-13-27(31-19-21)33-14-16-34(17-15-33)30(36)38-20-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26;20-15(18-22-14-3-1-2-10-21-14)12-4-5-13(17-11-12)19-8-6-16-7-9-19;2*1-2/h1-4,7-10,12-13,19,26,28H,5-6,11,14-18,20H2,(H,32,35);4-5,11,14,16H,1-3,6-10H2,(H,18,20);2*1H3
InChIKeyTWMYJSYTBOJOKR-UHFFFAOYSA-N
MW1118.85 g/mol
LogP7.12
Rot. Bonds10

About 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide

9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 161006039) has the molecular formula C47H60I2N8O8 and a molecular weight of 1118.85 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide
PubChem CID161006039
Molecular FormulaC47H60I2N8O8
Molecular Weight1118.85 g/mol
Exact Mass1118.26
IUPAC Name9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCI.CI.O=C(NOC1CCCCO1)c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1.O=C(NOC1CCCCO1)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C30H32N4O5.C15H22N4O3.2CH3I/c35-29(32-39-28-11-5-6-18-37-28)21-12-13-27(31-19-21)33-14-16-34(17-15-33)30(36)38-20-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26;20-15(18-22-14-3-1-2-10-21-14)12-4-5-13(17-11-12)19-8-6-16-7-9-19;2*1-2/h1-4,7-10,12-13,19,26,28H,5-6,11,14-18,20H2,(H,32,35);4-5,11,14,16H,1-3,6-10H2,(H,18,20);2*1H3
InChIKeyTWMYJSYTBOJOKR-UHFFFAOYSA-N
XLogP7.12
TPSA168.95 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.85
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide (CID 161006039) is 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide is CI.CI.O=C(NOC1CCCCO1)c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1.O=C(NOC1CCCCO1)c1ccc(N2CCNCC2)nc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide?
The InChIKey is TWMYJSYTBOJOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5.C15H22N4O3.2CH3I/c35-29(32-39-28-11-5-6-18-37-28)21-12-13-27(31-19-21)33-14-16-34(17-15-33)30(36)38-20-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26;20-15(18-22-14-3-1-2-10-21-14)12-4-5-13(17-11-12)19-8-6-16-7-9-19;2*1-2/h1-4,7-10,12-13,19,26,28H,5-6,11,14-18,20H2,(H,32,35);4-5,11,14,16H,1-3,6-10H2,(H,18,20);2*1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide?
9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 1118.85 g/mol, XLogP of 7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[5-(oxan-2-yloxycarbamoyl)-2-pyridinyl]piperazine-1-carboxylate;iodomethane;N-(oxan-2-yloxy)-6-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 161006039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).